UCSF

ZINC01650601

Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 20 No

CAS Number: 623163-52-0

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.42 1.46 -16.02 0 5 0 71 289.674 1

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
M3K8-1-E Mitogen-activated Protein Kinase Kinase Kinase 8 (cluster #1 Of 1), Eukaryotic Eukaryotes 50 0.51 Binding ≤ 10μM
MP2K1-3-E Dual Specificity Mitogen-activated Protein Kinase Kinase 1 (cluster #3 Of 4), Eukaryotic Eukaryotes 380 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MP2K1_HUMAN Q02750 Dual Specificity Mitogen-activated Protein Kinase Kinase 1, Human 380 0.45 Binding ≤ 1μM
M3K8_HUMAN P41279 Mitogen-activated Protein Kinase Kinase Kinase 8, Human 50 0.51 Binding ≤ 1μM
MP2K1_HUMAN Q02750 Dual Specificity Mitogen-activated Protein Kinase Kinase 1, Human 380 0.45 Binding ≤ 10μM
M3K8_HUMAN P41279 Mitogen-activated Protein Kinase Kinase Kinase 8, Human 50 0.51 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
CD28 dependent PI3K/Akt signaling
ERK1 activation
Interleukin-1 signaling
MEK activation
RAF phosphorylates MEK
Signal transduction by L1
Signaling by FGFR
Uptake and function of anthrax toxins

Analogs ( Draw Identity 99% 90% 80% 70% )